Materials Data on MnZn4O5 by Materials Project

MnZn4O5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.07 Å) Mn–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.01 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.02 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.02 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing OMnZn3 tetrahedra. In the second O2- site, O2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing OMnZn3 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing OMn3Zn tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing OMn3Zn tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra.